ethyl 3-amino-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C20H23N3O4S — CID 89070183

About ethyl 3-amino-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-amino-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 89070183) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is ethyl 3-amino-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-amino-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 89070183
• Molecular Formula: C20H23N3O4S
• Molecular Weight: 401.49 g/mol
• Exact Mass: 401.14
• IUPAC Name: ethyl 3-amino-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccccc3OC)c2N)C1
• InChI: InChI=1S/C20H23N3O4S/c1-3-27-20(25)23-11-10-14-16(12-23)28-19(18(14)21)22-17(24)9-8-13-6-4-5-7-15(13)26-2/h4-9H,3,10-12,21H2,1-2H3,(H,22,24)/b9-8+
• InChIKey: KVBSBVLEKNXENF-CMDGGOBGSA-N
• XLogP: 3.51
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.49
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 3-amino-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 89070183) is ethyl 3-amino-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 3-amino-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 3-amino-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccccc3OC)c2N)C1.

What is the InChIKey of ethyl 3-amino-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is KVBSBVLEKNXENF-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-3-27-20(25)23-11-10-14-16(12-23)28-19(18(14)21)22-17(24)9-8-13-6-4-5-7-15(13)26-2/h4-9H,3,10-12,21H2,1-2H3,(H,22,24)/b9-8+.

What are the key properties of ethyl 3-amino-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

ethyl 3-amino-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 401.49 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-amino-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 89070183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).